3-(5-chloro-2-methoxypyridin-4-yl)-5-methyl-2-(4H-1,2,4-triazol-4-yl)pyridine

• ChemBase编号: 405924
• 分子式: C14H12ClN5O
• 平均质量: 301.73098
• 单一同位素质量: 301.07303771
• SMILES: c1(n2cnnc2)c(c2c(cnc(c2)OC)Cl)cc(cn1)C
• Canonical SMILES: COc1ncc(c(c1)c1cc(C)cnc1n1cnnc1)Cl
• InChI: InChI=1S/C14H12ClN5O/c1-9-3-11(10-4-13(21-2)16-6-12(10)15)14(17-5-9)20-7-18-19-8-20/h3-8H,1-2H3
• InChIKey: XYDKNRTYJZMNLU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(5-chloro-2-methoxypyridin-4-yl)-5-methyl-2-(4H-1,2,4-triazol-4-yl)pyridine
• IUPAC传统名: 3-(5-chloro-2-methoxypyridin-4-yl)-5-methyl-2-(1,2,4-triazol-4-yl)pyridine
• 别名: 5'-chloro-2'-methoxy-5-methyl-2-(4H-1,2,4-triazol-4-yl)-3,4'-bipyridine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.125197
• LogD (pH = 7.4): 2.136404
• Log P: 2.136549
• 摩尔折射率: 91.9812 cm^3
• 极化性: 31.19404 Å^3
• 极化表面积: 65.72 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 2.13
• LOG S: -3.22
• 极化表面积: 65.72 Å^2
• 可自由旋转的化学键: 3